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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HOCH2CH2NH2 (monoethanolamine)
1910171554
CCSD=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3776 |
-0.5685 |
0.1219 |
|
-1.3638 |
-0.6022 |
0.1143 |
| C2 |
-0.6392 |
0.6444 |
-0.2852 |
|
-0.6525 |
0.6253 |
-0.2970 |
| C3 |
0.7787 |
0.5569 |
0.2809 |
|
0.7616 |
0.5790 |
0.2830 |
| O4 |
1.4385 |
-0.6215 |
-0.1722 |
|
1.4554 |
-0.5862 |
-0.1532 |
| H5 |
-1.6761 |
-0.4891 |
1.0946 |
|
-1.6735 |
-0.5218 |
1.0834 |
| H6 |
-2.2256 |
-0.6801 |
-0.4309 |
|
-2.2035 |
-0.7402 |
-0.4453 |
| H7 |
-1.1140 |
1.5897 |
0.0432 |
|
-1.1543 |
1.5612 |
0.0184 |
| H8 |
-0.5819 |
0.6525 |
-1.3860 |
|
-0.5850 |
0.6251 |
-1.3972 |
| H9 |
1.3816 |
1.4161 |
-0.0534 |
|
1.3458 |
1.4502 |
-0.0535 |
| H10 |
0.7376 |
0.5796 |
1.3895 |
|
0.7095 |
0.6105 |
1.3910 |
| H11 |
0.7758 |
-1.3246 |
-0.1064 |
|
0.8101 |
-1.3053 |
-0.0871 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4772 |
2.4375 |
2.8319 |
1.0206 |
1.0185 |
2.1756 |
2.0970 |
3.4033 |
2.7201 |
2.2936 |
| C2 |
1.4772 |
|
1.5292 |
2.4356 |
2.0649 |
2.0718 |
1.1077 |
1.1023 |
2.1755 |
2.1690 |
2.4312 |
| C3 |
2.4375 |
1.5292 |
|
1.4246 |
2.7897 |
3.3261 |
2.1692 |
2.1537 |
1.1016 |
1.1097 |
1.9209 |
| O4 |
2.8319 |
2.4356 |
1.4246 |
| 3.3651 |
3.6738 |
3.3840 |
2.6792 |
2.0418 |
2.0912 |
0.9684 |
| H5 |
1.0206 |
2.0649 |
2.7897 |
3.3651 |
| 1.6327 |
2.3963 |
2.9417 |
3.7812 |
2.6562 |
2.8553 |
| H6 |
1.0185 |
2.0718 |
3.3261 |
3.6738 |
1.6327 |
| 2.5714 |
2.3216 |
4.1892 |
3.6989 |
3.0870 |
| H7 |
2.1756 |
1.1077 |
2.1692 |
3.3840 |
2.3963 |
2.5714 |
| 1.7900 |
2.5035 |
2.5023 |
3.4766 |
| H8 |
2.0970 |
1.1023 |
2.1537 |
2.6792 |
2.9417 |
2.3216 |
1.7900 |
| 2.4929 |
3.0741 |
2.7184 |
| H9 |
3.4033 |
2.1755 |
1.1016 |
2.0418 |
3.7812 |
4.1892 |
2.5035 |
2.4929 |
| 1.7879 |
2.8073 |
| H10 |
2.7201 |
2.1690 |
1.1097 |
2.0912 |
2.6562 |
3.6989 |
2.5023 |
3.0741 |
1.7879 |
| 2.4218 |
| H11 |
2.2936 |
2.4312 |
1.9209 |
0.9684 |
2.8553 |
3.0870 |
3.4766 |
2.7184 |
2.8073 |
2.4218 |
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Maximum atom distance is 4.1892Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.332 |
|
C2 |
C3 |
O4 |
111.043 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.876 |
|
N1 |
C2 |
H8 |
107.891 |
|
C2 |
N1 |
H5 |
110.179 |
|
C2 |
N1 |
H6 |
110.894 |
|
C2 |
C3 |
H9 |
110.526 |
|
C2 |
C3 |
H10 |
109.534 |
|
C3 |
C2 |
H7 |
109.667 |
|
C3 |
C2 |
H8 |
108.777 |
|
C3 |
O4 |
H11 |
105.185 |
|
O4 |
C3 |
H9 |
107.167 |
|
O4 |
C3 |
H10 |
110.597 |
|
H5 |
N1 |
H6 |
106.392 |
|
H7 |
C2 |
H8 |
108.183 |
|
H9 |
C3 |
H10 |
107.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.